1-methyl-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 627043
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c12c(nn(c1CCN(C(=O)c1c(noc1C)c1ccccc1)C2)C)C(=O)O
• Canonical SMILES: O=C(c1c(C)onc1c1ccccc1)N1CCc2c(C1)c(nn2C)C(=O)O
• InChI: InChI=1S/C19H18N4O4/c1-11-15(16(21-27-11)12-6-4-3-5-7-12)18(24)23-9-8-14-13(10-23)17(19(25)26)20-22(14)2/h3-7H,8-10H2,1-2H3,(H,25,26)
• InChIKey: LCZRDURXEQNEFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 1-methyl-5-(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylic acid
• 别名: 1-methyl-5-[(5-methyl-3-phenylisoxazol-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.132415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54550534
• LogD (pH = 7.4): -1.6612796
• Log P: 1.7953752
• 摩尔折射率: 109.9834 cm^3
• 极化性: 37.19724 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.63
• LOG S: -2.64
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 3